GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome10-ts-c3-c4/3t-tbujohnphos-6ome10-ts-c3-c4-opt 3t_tbujohnphos_6ome10_ts_c3_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5287
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39O3PPd
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1896.72570663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0810 -2.6767 5.1847 6.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8196 -229.6598 -226.7551 -1.7912 -8.7488 9.4292

JOB |

Energies

Energy Value Units
SCF Done: -1896.72570663 Eh
Zero-point correction 0.605710 Eh
Thermal correction to Energy 0.644324 Eh
Thermal correction to Enthalpy 0.645268 Eh
Thermal correction to Gibbs Free Energy 0.537171 Eh
Sum of electronic and zero-point Energies -1896.119997 Eh
Sum of electronic and thermal Energies -1896.081383 Eh
Sum of electronic and thermal Enthalpies -1896.080438 Eh
Sum of electronic and thermal Free Energies -1896.188536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0810 -2.6767 5.1847 6.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8201 -229.6599 -226.7553 -1.7912 -8.7486 9.4292

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